methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate

C25H24ClN5O5S2 — CID 145048269

IUPACmethyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)ccc(=O)n1CC(=O)c1cncs1
InChIInChI=1S/C25H24ClN5O5S2/c1-25(2,3)24(35)31-20(28-10-14-5-7-19(26)38-14)9-16(29-31)15-6-8-21(33)30(22(15)23(34)36-4)12-17(32)18-11-27-13-37-18/h5-9,11,13,28H,10,12H2,1-4H3
InChIKeyOOEAMAIYTGFMBU-UHFFFAOYSA-N
MW574.08 g/mol
LogP4.85
Rot. Bonds8

About methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate

methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate (PubChem CID 145048269) has the molecular formula C25H24ClN5O5S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate
PubChem CID145048269
Molecular FormulaC25H24ClN5O5S2
Molecular Weight574.08 g/mol
Exact Mass573.09
IUPAC Namemethyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate
SMILESCOC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)ccc(=O)n1CC(=O)c1cncs1
InChIInChI=1S/C25H24ClN5O5S2/c1-25(2,3)24(35)31-20(28-10-14-5-7-19(26)38-14)9-16(29-31)15-6-8-21(33)30(22(15)23(34)36-4)12-17(32)18-11-27-13-37-18/h5-9,11,13,28H,10,12H2,1-4H3
InChIKeyOOEAMAIYTGFMBU-UHFFFAOYSA-N
XLogP4.85
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate (CID 145048269) is methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate is COC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)ccc(=O)n1CC(=O)c1cncs1.
What is the InChIKey of methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate?
The InChIKey is OOEAMAIYTGFMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S2/c1-25(2,3)24(35)31-20(28-10-14-5-7-19(26)38-14)9-16(29-31)15-6-8-21(33)30(22(15)23(34)36-4)12-17(32)18-11-27-13-37-18/h5-9,11,13,28H,10,12H2,1-4H3.
What are the key properties of methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate?
methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate has a molecular weight of 574.08 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-1-[2-oxo-2-(1,3-thiazol-5-yl)ethyl]pyridine-2-carboxylate is sourced from PubChem (CID 145048269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).